3-chloro-4-(4-methoxyphenyl)-1-[4-(4-phenylpiperazin-1-yl)sulfonylphenyl]azetidin-2-one

C26H26ClN3O4S — CID 11283654

IUPAC3-chloro-4-(4-methoxyphenyl)-1-[4-(4-phenylpiperazin-1-yl)sulfonylphenyl]azetidin-2-one
SMILESCOc1ccc(C2C(Cl)C(=O)N2c2ccc(S(=O)(=O)N3CCN(c4ccccc4)CC3)cc2)cc1
InChIInChI=1S/C26H26ClN3O4S/c1-34-22-11-7-19(8-12-22)25-24(27)26(31)30(25)21-9-13-23(14-10-21)35(32,33)29-17-15-28(16-18-29)20-5-3-2-4-6-20/h2-14,24-25H,15-18H2,1H3
InChIKeyJIRXIXAPOSLBMP-UHFFFAOYSA-N
MW512.03 g/mol
LogP3.90
Rot. Bonds6

About 3-chloro-4-(4-methoxyphenyl)-1-[4-(4-phenylpiperazin-1-yl)sulfonylphenyl]azetidin-2-one

3-chloro-4-(4-methoxyphenyl)-1-[4-(4-phenylpiperazin-1-yl)sulfonylphenyl]azetidin-2-one (PubChem CID 11283654) has the molecular formula C26H26ClN3O4S and a molecular weight of 512.03 g/mol. Its IUPAC name is 3-chloro-4-(4-methoxyphenyl)-1-[4-(4-phenylpiperazin-1-yl)sulfonylphenyl]azetidin-2-one.

Molecular Properties

Compound Name3-chloro-4-(4-methoxyphenyl)-1-[4-(4-phenylpiperazin-1-yl)sulfonylphenyl]azetidin-2-one
PubChem CID11283654
Molecular FormulaC26H26ClN3O4S
Molecular Weight512.03 g/mol
Exact Mass511.13
IUPAC Name3-chloro-4-(4-methoxyphenyl)-1-[4-(4-phenylpiperazin-1-yl)sulfonylphenyl]azetidin-2-one
SMILESCOc1ccc(C2C(Cl)C(=O)N2c2ccc(S(=O)(=O)N3CCN(c4ccccc4)CC3)cc2)cc1
InChIInChI=1S/C26H26ClN3O4S/c1-34-22-11-7-19(8-12-22)25-24(27)26(31)30(25)21-9-13-23(14-10-21)35(32,33)29-17-15-28(16-18-29)20-5-3-2-4-6-20/h2-14,24-25H,15-18H2,1H3
InChIKeyJIRXIXAPOSLBMP-UHFFFAOYSA-N
XLogP3.90
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.03
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1-(4-chlorophenyl)sulfonyl-4-(4-methoxyphenyl)piperazine
CID 1160819
1-(4-methoxyphenyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)sulfonylpiperazine
CID 1168311
1-(4-methoxyphenyl)-4-(4-methylphenyl)sulfonylpiperazine
CID 798545
3-chloro-4-(4-methoxyphenyl)-1-naphthalen-2-ylazetidin-2-one
CID 11559132
1-(4-methoxyphenyl)-4-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]sulfonylpiperazine
CID 1166949
1-(4-ethoxyphenyl)sulfonyl-4-(4-methoxyphenyl)piperazine
CID 1306330
1-(4-methoxyphenyl)-4-(2-methoxyphenyl)sulfonylpiperazine
CID 51109656
1-(3,4-dimethylphenyl)sulfonyl-4-(4-methoxyphenyl)piperazine
CID 2478081
1-(3-chloro-4-fluorophenyl)sulfonyl-4-(4-methoxyphenyl)piperazine
CID 3756264
1-(4-methoxyphenyl)-4-(3-methylsulfonylphenyl)sulfonylpiperazine
CID 55559198
1-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]sulfonyl-4-phenylpiperazine
CID 1166947
3-amino-4-(4-methoxyphenyl)-1-phenylazetidin-2-one
CID 12545415

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(4-methoxyphenyl)-1-[4-(4-phenylpiperazin-1-yl)sulfonylphenyl]azetidin-2-one?
The IUPAC name of 3-chloro-4-(4-methoxyphenyl)-1-[4-(4-phenylpiperazin-1-yl)sulfonylphenyl]azetidin-2-one (CID 11283654) is 3-chloro-4-(4-methoxyphenyl)-1-[4-(4-phenylpiperazin-1-yl)sulfonylphenyl]azetidin-2-one.
What is the SMILES notation for 3-chloro-4-(4-methoxyphenyl)-1-[4-(4-phenylpiperazin-1-yl)sulfonylphenyl]azetidin-2-one?
The canonical SMILES for 3-chloro-4-(4-methoxyphenyl)-1-[4-(4-phenylpiperazin-1-yl)sulfonylphenyl]azetidin-2-one is COc1ccc(C2C(Cl)C(=O)N2c2ccc(S(=O)(=O)N3CCN(c4ccccc4)CC3)cc2)cc1.
What is the InChIKey of 3-chloro-4-(4-methoxyphenyl)-1-[4-(4-phenylpiperazin-1-yl)sulfonylphenyl]azetidin-2-one?
The InChIKey is JIRXIXAPOSLBMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClN3O4S/c1-34-22-11-7-19(8-12-22)25-24(27)26(31)30(25)21-9-13-23(14-10-21)35(32,33)29-17-15-28(16-18-29)20-5-3-2-4-6-20/h2-14,24-25H,15-18H2,1H3.
What are the key properties of 3-chloro-4-(4-methoxyphenyl)-1-[4-(4-phenylpiperazin-1-yl)sulfonylphenyl]azetidin-2-one?
3-chloro-4-(4-methoxyphenyl)-1-[4-(4-phenylpiperazin-1-yl)sulfonylphenyl]azetidin-2-one has a molecular weight of 512.03 g/mol, XLogP of 3.90, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(4-methoxyphenyl)-1-[4-(4-phenylpiperazin-1-yl)sulfonylphenyl]azetidin-2-one is sourced from PubChem (CID 11283654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).